Crystallography Open Database

Information card for entry 7117467

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Structure parameters

Formula	C28 H21 Cl2 N3 O7 S
Calculated formula	C28 H21 Cl2 N3 O7 S
SMILES	Clc1ccc([C@@]2(N[C@H](Oc3c2cc(NS(=O)(=O)c2ccc(Cl)cc2)cc3)c2ccc(N(=O)=O)cc2)C(=O)OC)cc1.Clc1ccc([C@]2(N[C@@H](Oc3c2cc(NS(=O)(=O)c2ccc(Cl)cc2)cc3)c2ccc(N(=O)=O)cc2)C(=O)OC)cc1
Title of publication	Catalytic chemoselective [3+3] cycloadditions of azomethine ylides with quinone monoimides leading to the construction of a dihydrobenzoxazine scaffold
Authors of publication	Cong-Shuai Wang; Ren-Yi Zhu; Yu-Chen Zhang; Feng Shi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	11798
a	8.4575 ± 0.0002 Å
b	12.5061 ± 0.0003 Å
c	13.4396 ± 0.0003 Å
α	80.3987 ± 0.0013°
β	85.8752 ± 0.0013°
γ	78.3825 ± 0.0013°
Cell volume	1371.8 ± 0.06 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117467.cif
148150	2015-07-12	cif/ Adding structures of 7117466, 7117467 via cif-deposit CGI script.	7117467.cif